(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid

C21H29ClN2O6 — CID 172564728

IUPAC(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
SMILESCC(C)(C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O6/c1-20(2,3)16(17(27)23-14(18(28)29)10-11-15(25)26)24-19(30)21(4,5)12-6-8-13(22)9-7-12/h6-9,14,16H,10-11H2,1-5H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t14-,16-/m1/s1
InChIKeyZFSNYTIZCIFHRY-GDBMZVCRSA-N
MW440.92 g/mol
LogP2.58
Rot. Bonds9

About (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid

(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid (PubChem CID 172564728) has the molecular formula C21H29ClN2O6 and a molecular weight of 440.92 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
PubChem CID172564728
Molecular FormulaC21H29ClN2O6
Molecular Weight440.92 g/mol
Exact Mass440.17
IUPAC Name(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
SMILESCC(C)(C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H29ClN2O6/c1-20(2,3)16(17(27)23-14(18(28)29)10-11-15(25)26)24-19(30)21(4,5)12-6-8-13(22)9-7-12/h6-9,14,16H,10-11H2,1-5H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t14-,16-/m1/s1
InChIKeyZFSNYTIZCIFHRY-GDBMZVCRSA-N
XLogP2.58
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 172564904
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid
CID 172564867
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 172564762
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794
ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate
CID 172564899
(2R)-2-[[(2S)-2-[(4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564797
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 137469838
2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
CID 144741623
(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694411
(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 172564839
3-methoxy-2-[(2-methyl-2-phenylpropanoyl)amino]propanoic acid
CID 81076781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid (CID 172564728) is (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid is CC(C)(C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid?
The InChIKey is ZFSNYTIZCIFHRY-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H29ClN2O6/c1-20(2,3)16(17(27)23-14(18(28)29)10-11-15(25)26)24-19(30)21(4,5)12-6-8-13(22)9-7-12/h6-9,14,16H,10-11H2,1-5H3,(H,23,27)(H,24,30)(H,25,26)(H,28,29)/t14-,16-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid?
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid has a molecular weight of 440.92 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 172564728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).